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HgOsF5

Alexandria ALEX

Alex-ID: agm005779463 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
HgOsF5
Alex-ID
agm005779463
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
275.91
ų
晶胞参数 a
7.0886
Å
晶胞参数 b
7.0886
Å
晶胞参数 c
8.3614
Å
α 角
54.53
°
β 角
54.53
°
γ 角
75.95
°

组成

元素组成（原子分数）
组成信息
化学式
HgOsF5
Hg
2.00 · 14.3%
Os
2.00 · 14.3%
F
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.1362
eV/atom
形成能
-1.7262
eV/atom
校正后总能量
-61.5530
eV
原始总能量
-61.5530
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1065
eV
费米能级态密度
5.4734
总磁矩
4.5537
μB

其他信息

原型 ID

ABC5_958_spg15

分解产物

OsF5 Hg2OsF6 Os

计算时间

2023-07-14 04:58:24.889179

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779463).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005779463
data_agm005779463
_cell_length_a     7.08864
_cell_length_b     7.08864
_cell_length_c     8.36138
_cell_angle_alpha  54.53476
_cell_angle_beta   54.53476
_cell_angle_gamma  75.94932
_cell_volume       275.90509
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Hg1 Hg 0.27023 0.22977 0.25000 1.00000
  Hg2 Hg 0.72977 0.77023 0.75000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  F1 F 0.00892 0.98737 0.23281 1.00000
  F2 F 0.22746 0.65036 0.54851 1.00000
  F3 F 0.48737 0.50892 0.73281 1.00000
  F4 F 0.67497 0.82503 0.25000 1.00000
  F5 F 0.84964 0.27254 0.95149 1.00000
  F6 F 0.15036 0.72746 0.04851 1.00000
  F7 F 0.32503 0.17497 0.75000 1.00000
  F8 F 0.51263 0.49108 0.26719 1.00000
  F9 F 0.77254 0.34964 0.45149 1.00000
  F10 F 0.99108 0.01263 0.76719 1.00000
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